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BDBM585842

E3L029342
Internal ID: BDB029342
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB029342/BDB029342.sdf
Basic Properties
Compound ID
E3L029342
Internal ID
BDB029342
Molecular formula
C30H34F2N8O
Molecular weight
560.653000
Exact mass
560.282364
XLogP
4.6260
TPSA
112.6200
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 6
Activity summary
IC50 < 1.00000000 nM
1 activity record(s) imported
InChIKey
UDNQDVZMHAVWHC-NIAOJTHTSA-N
SMILES
C[C@@H]1CN(Cc2cc(C(=O)Nc3cccc([C@]4(Cc5nncn5C)C[C@@H](C#N)C4)c3)nc(C3CC3)n2)CCC1(F)F
Aliases
BDBM585842 (preferred) BDBM585842 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13191 CBLB;RNF56;Nbla00127
E3 ubiquitin-protein ligase CBL-B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM585842 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM585842 Open - 10.7270/Q2280CGT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(Cc2cc(C(=O)Nc3cccc([C@]4(Cc5nncn5C)C[C@@H](C#N)C4)c3)nc(C3CC3)n2)CCC1(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029342/BDB029342.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029342/BDB029342.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029342/BDB029342.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029342/BDB029342.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029342/BDB029342.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM585842 IC50 <1 nM Very high DOI: 10.7270/Q2280CGT 1